(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15N5O4S — CID 12834149

IUPAC(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(N=[N+]=[N-])c3ccccc3)[C@H]2S1
InChIInChI=1S/C16H15N5O4S/c1-8-7-10(16(24)25)21-14(23)12(15(21)26-8)18-13(22)11(19-20-17)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,18,22)(H,24,25)/t8?,11?,12?,15-/m1/s1
InChIKeyADPRCDCGHAGWPB-PUPLRSCJSA-N
MW373.39 g/mol
LogP1.79
Rot. Bonds5

About (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12834149) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12834149
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(N=[N+]=[N-])c3ccccc3)[C@H]2S1
InChIInChI=1S/C16H15N5O4S/c1-8-7-10(16(24)25)21-14(23)12(15(21)26-8)18-13(22)11(19-20-17)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,18,22)(H,24,25)/t8?,11?,12?,15-/m1/s1
InChIKeyADPRCDCGHAGWPB-PUPLRSCJSA-N
XLogP1.79
TPSA135.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411635
(6R)-7-[[2-(1-cyclopropylethoxycarbonylamino)-2-phenylacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834006
(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54499171
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
sodium (2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574946
potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 71587048
(6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834086
(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805470
(6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834098
(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589764
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12834149) is (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(N=[N+]=[N-])c3ccccc3)[C@H]2S1.
What is the InChIKey of (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ADPRCDCGHAGWPB-PUPLRSCJSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-8-7-10(16(24)25)21-14(23)12(15(21)26-8)18-13(22)11(19-20-17)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,18,22)(H,24,25)/t8?,11?,12?,15-/m1/s1.
What are the key properties of (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 373.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12834149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).